Cannabis Compound Database: Showing structure for CDB005513 (2-(Pyrimidin-5-yl)ethanamine)

27281450
  -OEChem-12282221103D

18 18  0     0  0  0  0  0  0999 V2000
   -3.8201    0.0124   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    1.2085   -0.1465 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.2012   -0.1496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -0.0090    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -0.0105   -0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -0.0037    0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499    1.1667    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.1690    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5502    0.0058   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7286   -0.8841    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    0.8649    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019   -0.8991   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.8642   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    2.1378    0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924   -2.1434    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0469   -0.8113    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.0509   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033    0.0096   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27281450

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.99
14 0.15
15 0.15
16 0.36
17 0.36
18 0.15
2 -0.62
3 -0.62
4 0.14
5 0.27
6 -0.14
7 0.16
8 0.16
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 2 acceptor
3 2 3 9 cation
6 2 3 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
01A0482A00000001

> <PUBCHEM_MMFF94_ENERGY>
13.6867

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409448098424935589
12932764 1 17560794451110270425
14325111 11 18409166649323491187
14390081 3 17748821913032816461
21040471 1 18193562392083497952
21293036 1 18409738369552664934
23402655 69 18411130317246292821
23552333 60 18201436960853679346
29004967 10 18335991904042486498

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.49
1.18
0.72
3.7
0
-0.03
0.01
0.86
-0.74
-0.01
0.16
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
342.04

> <PUBCHEM_SHAPE_VOLUME>
96.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005513 (2-(Pyrimidin-5-yl)ethanamine)

Structure for CDB005513 (2-(Pyrimidin-5-yl)ethanamine)